(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C28H32F3N3O2 — CID 44533324

IUPAC(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(OC(F)(F)F)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)36-23-8-6-7-21(19-23)11-12-27(35)32-15-4-1-5-16-34-17-13-22(14-18-34)25-20-33-26-10-3-2-9-24(25)26/h2-3,6-12,19-20,22,33H,1,4-5,13-18H2,(H,32,35)/b12-11+
InChIKeyYVZBNDFNHHSPEL-VAWYXSNFSA-N
MW499.58 g/mol
LogP6.25
Rot. Bonds10

About (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 44533324) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID44533324
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(OC(F)(F)F)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)36-23-8-6-7-21(19-23)11-12-27(35)32-15-4-1-5-16-34-17-13-22(14-18-34)25-20-33-26-10-3-2-9-24(25)26/h2-3,6-12,19-20,22,33H,1,4-5,13-18H2,(H,32,35)/b12-11+
InChIKeyYVZBNDFNHHSPEL-VAWYXSNFSA-N
XLogP6.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 44533324) is (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(OC(F)(F)F)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is YVZBNDFNHHSPEL-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c29-28(30,31)36-23-8-6-7-21(19-23)11-12-27(35)32-15-4-1-5-16-34-17-13-22(14-18-34)25-20-33-26-10-3-2-9-24(25)26/h2-3,6-12,19-20,22,33H,1,4-5,13-18H2,(H,32,35)/b12-11+.
What are the key properties of (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 499.58 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 44533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).